Table 3.

Drug-likeness and absorption, distribution, metabolism, and excretion (ADME) characteristics as predicted by PreADMET.

Compounds	Drug-Likeness g		ADME Characteristics
	MDDR-like rule	Lipinski’s rule	Log Po/w a	PPB b	HIA c	In vitro MDCK cell permeability (nm/s) d	In vitro Caco2 permeability (nm/s) e	In vivo BBB penetration ([brain]/[blood]) f
Aurantio-obtusin	Mid-structure	Suitable	2.53	86.98	84.66	113.20	19.17	0.48

^a The log of the coefficient of solvent partitioning between 1-octanol and water (the lipophilicity values logP/logD ranging from 1.7 to 2.8 demonstrate the highest CNS penetration). ^b Plasma protein binding (PPB) (<90% represents weak binding and >90% represents strong binding). ^c Human intestinal absorption (HIA) (0–20% is poorly absorbed, 20–70% is moderately absorbed and 70–100% is well absorbed). ^d Permeability across Madin–Darby Canine Kidney (MDCK) cells. ^e Permeability across human epithelial colorectal adenocarcinoma (Caco2) cells (0–10 nm/s is low permeability, 10–100 nm/s is medium permeability, and >100 nm/s is high permeability). ^f Absorption by the CNS (value < 0.1 is low absorption by the central nervous system, 0.1–2.0 is middle absorption, and >2.0 is high absorption). ^g Lipinski’s rule: an orally active drug has no more than one violation of H-bond donors (≤5), H-bond acceptors (≤10), molecular weight (≤500 Da), and log P (≤5). MDDR-like rule: the MDDR-like rule describes a molecule as drug-like or non-drug-like based on the number of rings, rigid bonds, and rotatable bonds.